34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine

C70H58BN3O2 — CID 174129854

About 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine

34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine (PubChem CID 174129854) has the molecular formula C70H58BN3O2 and a molecular weight of 984.06 g/mol. Its IUPAC name is 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine.

Molecular Properties

• Compound Name: 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine
• PubChem CID: 174129854
• Molecular Formula: C70H58BN3O2
• Molecular Weight: 984.06 g/mol
• Exact Mass: 983.46
• IUPAC Name: 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)B2c4c(cc5c(oc6ccccc65)c4-c4cc(C(C)(C)C)cc5c6c7ccccc7ccc6n2c45)N3c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C70H58BN3O2/c1-68(2,3)42-26-30-45(31-27-42)72(46-32-28-43(29-33-46)69(4,5)6)47-34-36-56-55(39-47)71-64-59(73(56)58-22-16-21-51-49-19-12-14-23-60(49)75-66(51)58)40-52-50-20-13-15-24-61(50)76-67(52)63(64)54-38-44(70(7,8)9)37-53-62-48-18-11-10-17-41(48)25-35-57(62)74(71)65(53)54/h10-40H,1-9H3
• InChIKey: CNRBEXKOIIQEPC-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.06
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine?

The IUPAC name of 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine (CID 174129854) is 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine.

What is the SMILES notation for 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine?

The canonical SMILES for 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)B2c4c(cc5c(oc6ccccc65)c4-c4cc(C(C)(C)C)cc5c6c7ccccc7ccc6n2c45)N3c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine?

The InChIKey is CNRBEXKOIIQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H58BN3O2/c1-68(2,3)42-26-30-45(31-27-42)72(46-32-28-43(29-33-46)69(4,5)6)47-34-36-56-55(39-47)71-64-59(73(56)58-22-16-21-51-49-19-12-14-23-60(49)75-66(51)58)40-52-50-20-13-15-24-61(50)76-67(52)63(64)54-38-44(70(7,8)9)37-53-62-48-18-11-10-17-41(48)25-35-57(62)74(71)65(53)54/h10-40H,1-9H3.

What are the key properties of 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine?

34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine has a molecular weight of 984.06 g/mol, XLogP of 18.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine is sourced from PubChem (CID 174129854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).